[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate

C21H22N2O4S — CID 11926994

IUPAC[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccccc2[S@@](C)=O)c1
InChIInChI=1S/C21H22N2O4S/c1-15-11-16(2)13-17(12-15)23(10-6-9-22)20(24)14-27-21(25)18-7-4-5-8-19(18)28(3)26/h4-5,7-8,11-13H,6,10,14H2,1-3H3/t28-/m1/s1
InChIKeyXNONTYQVNNHEDR-MUUNZHRXSA-N
MW398.48 g/mol
LogP3.14
Rot. Bonds7

About [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate (PubChem CID 11926994) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
PubChem CID11926994
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccccc2[S@@](C)=O)c1
InChIInChI=1S/C21H22N2O4S/c1-15-11-16(2)13-17(12-15)23(10-6-9-22)20(24)14-27-21(25)18-7-4-5-8-19(18)28(3)26/h4-5,7-8,11-13H,6,10,14H2,1-3H3/t28-/m1/s1
InChIKeyXNONTYQVNNHEDR-MUUNZHRXSA-N
XLogP3.14
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 27561089
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 27997942
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 16525362
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2108726
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284500
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7490286
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7654123
4-O-[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851593
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2404750
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7234250
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556574

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate (CID 11926994) is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate is Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccccc2[S@@](C)=O)c1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The InChIKey is XNONTYQVNNHEDR-MUUNZHRXSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-15-11-16(2)13-17(12-15)23(10-6-9-22)20(24)14-27-21(25)18-7-4-5-8-19(18)28(3)26/h4-5,7-8,11-13H,6,10,14H2,1-3H3/t28-/m1/s1.
What are the key properties of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate has a molecular weight of 398.48 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate is sourced from PubChem (CID 11926994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).